(Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide

C102H175N7O35 — CID 10374390

About (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide

(Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (PubChem CID 10374390) has the molecular formula C102H175N7O35 and a molecular weight of 2059.54 g/mol. Its IUPAC name is (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
• PubChem CID: 10374390
• Molecular Formula: C102H175N7O35
• Molecular Weight: 2059.54 g/mol
• Exact Mass: 2058.21
• IUPAC Name: (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)NC(Cc5ccc(O)cc5)C(=O)NCC(=O)NC(COCCC(=O)NCCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)(COCCC(=O)NCCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)COCCC(=O)NCCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C102H175N7O35/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-84(117)107-71-31-36-100(3)70(60-71)24-27-73-75-29-28-74(101(75,4)37-32-76(73)100)68(2)21-30-85(118)108-77(59-69-22-25-72(113)26-23-69)96(129)106-61-86(119)109-102(65-136-41-33-81(114)103-38-44-130-47-50-133-53-56-139-97-93(126)90(123)87(120)78(62-110)142-97,66-137-42-34-82(115)104-39-45-131-48-51-134-54-57-140-98-94(127)91(124)88(121)79(63-111)143-98)67-138-43-35-83(116)105-40-46-132-49-52-135-55-58-141-99-95(128)92(125)89(122)80(64-112)144-99/h12-13,22-23,25-26,68,70-71,73-80,87-95,97-99,110-113,120-128H,5-11,14-21,24,27-67H2,1-4H3,(H,103,114)(H,104,115)(H,105,116)(H,106,129)(H,107,117)(H,108,118)(H,109,119)/b13-12-/t68-,70?,71+,73+,74-,75+,76+,77?,78-,79-,80-,87+,88+,89+,90+,91+,92+,93-,94-,95-,97-,98-,99-,100+,101-/m1/s1
• InChIKey: HKRHNENDZDFSAN-QHPBCFIKSA-N
• XLogP: 1.11
• TPSA: 605.14 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 35
• Rotatable Bonds: 75
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2059.54
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The IUPAC name of (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide (CID 10374390) is (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide.

What is the SMILES notation for (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The canonical SMILES for (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)NC(Cc5ccc(O)cc5)C(=O)NCC(=O)NC(COCCC(=O)NCCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)(COCCC(=O)NCCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)COCCC(=O)NCCOCCOCCO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

The InChIKey is HKRHNENDZDFSAN-QHPBCFIKSA-N. The full InChI is InChI=1S/C102H175N7O35/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-84(117)107-71-31-36-100(3)70(60-71)24-27-73-75-29-28-74(101(75,4)37-32-76(73)100)68(2)21-30-85(118)108-77(59-69-22-25-72(113)26-23-69)96(129)106-61-86(119)109-102(65-136-41-33-81(114)103-38-44-130-47-50-133-53-56-139-97-93(126)90(123)87(120)78(62-110)142-97,66-137-42-34-82(115)104-39-45-131-48-51-134-54-57-140-98-94(127)91(124)88(121)79(63-111)143-98)67-138-43-35-83(116)105-40-46-132-49-52-135-55-58-141-99-95(128)92(125)89(122)80(64-112)144-99/h12-13,22-23,25-26,68,70-71,73-80,87-95,97-99,110-113,120-128H,5-11,14-21,24,27-67H2,1-4H3,(H,103,114)(H,104,115)(H,105,116)(H,106,129)(H,107,117)(H,108,118)(H,109,119)/b13-12-/t68-,70?,71+,73+,74-,75+,76+,77?,78-,79-,80-,87+,88+,89+,90+,91+,92+,93-,94-,95-,97-,98-,99-,100+,101-/m1/s1.

What are the key properties of (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide?

(Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide has a molecular weight of 2059.54 g/mol, XLogP of 1.11, 75 rotatable bonds, 20 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[[1-[[2-[[1,3-bis[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]propan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]octadec-9-enamide is sourced from PubChem (CID 10374390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).